N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide

C12H12N4O4S — CID 110738037

IUPACN-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H12N4O4S/c1-9-5-6-10(15-14-9)8-13-21(19,20)12-4-2-3-11(7-12)16(17)18/h2-7,13H,8H2,1H3
InChIKeyHSZUPUDGYSLKRE-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.17
Rot. Bonds5

About N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide

N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 110738037) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID110738037
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H12N4O4S/c1-9-5-6-10(15-14-9)8-13-21(19,20)12-4-2-3-11(7-12)16(17)18/h2-7,13H,8H2,1H3
InChIKeyHSZUPUDGYSLKRE-UHFFFAOYSA-N
XLogP1.17
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110738003
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-3-nitrobenzenesulfonamide
CID 122354206
3,4-dichloro-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110737987
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
3,4-dimethoxy-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110737991
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
4-bromo-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110737976
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363
N-[(2-methoxy-5-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779880
N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 122318036
4-acetyl-N-[(6-methylpyridazin-3-yl)methyl]benzenesulfonamide
CID 110738040

Frequently Asked Questions

What is the IUPAC name of N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide (CID 110738037) is N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is HSZUPUDGYSLKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-9-5-6-10(15-14-9)8-13-21(19,20)12-4-2-3-11(7-12)16(17)18/h2-7,13H,8H2,1H3.
What are the key properties of N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 308.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylpyridazin-3-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110738037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).